CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04446 (4757)

Formula C₉H₉N₂S

MW 177.24

InChIKey JZWDLUGQTRKBNA-ZEFDLXFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 3.1996

PSA 80.28

MR 54.0518

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 199.49268

PM7_Total_Energy_ev -1769.28341

PM7_Electronic_Energy_ev -9580.99271

PM7_Dipole_Debye 9.17848

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.065

PM7_LUMO_Energy_ev -5.245

PM7_COSMO_Area_square_ang 198.71

PM7_COSMO_Volue_cubic_ang 202.48

PM7_Electron_Affinity_ev 5.245

PM7_Ionization_Energy_ev 12.065

PM7_Energy_Gap_ev 6.82

PM7_Global_Hardness_ev 3.41

PM7_Global_Softness_ev 0.2932551319648094

PM7_Chemical_Potential_ev -8.655

PM7_Electronigativity_ev 8.655

PM7_Back_Donation_Energy_ev -0.8525

PM7_Electrophilicity_ev 10.983728005865103

OPENEYE_Name [amino(benzothiophen-2-yl)methylene]ammonium

SMILES c1ccc2c(c1)cc(s2)C(=[NH2+])N

Canonical_SMILES NC(=[NH2])c1cc2c(s1)cccc2

InChI 1/C9H8N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H3,10,11)/p+1/fC9H9N2S/h10-11H2/q+1

InChI_3D 1S/C9H9N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,10-11H2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(10,11)/F:m/E:m/rA:21nCCCCCCCCCNN+SHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;s9;d9;s7s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.7858,-.3636,0;4.7857,1.3684,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;4.5359,-.7967,0;5.2858,-.3636,0;5.2857,1.3684,0;4.5357,1.8014,0;

Duplicates DB04446

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04446.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04446.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04446.sdf

Formula	C₉H₉N₂S
MW	177.24
InChIKey	JZWDLUGQTRKBNA-ZEFDLXFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	3.1996
PSA	80.28
MR	54.0518
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	199.49268
PM7_Total_Energy_ev	-1769.28341
PM7_Electronic_Energy_ev	-9580.99271
PM7_Dipole_Debye	9.17848
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.065
PM7_LUMO_Energy_ev	-5.245
PM7_COSMO_Area_square_ang	198.71
PM7_COSMO_Volue_cubic_ang	202.48
PM7_Electron_Affinity_ev	5.245
PM7_Ionization_Energy_ev	12.065
PM7_Energy_Gap_ev	6.82
PM7_Global_Hardness_ev	3.41
PM7_Global_Softness_ev	0.2932551319648094
PM7_Chemical_Potential_ev	-8.655
PM7_Electronigativity_ev	8.655
PM7_Back_Donation_Energy_ev	-0.8525
PM7_Electrophilicity_ev	10.983728005865103
OPENEYE_Name	[amino(benzothiophen-2-yl)methylene]ammonium
SMILES	c1ccc2c(c1)cc(s2)C(=[NH2+])N
Canonical_SMILES	NC(=[NH2])c1cc2c(s1)cccc2
InChI	1/C9H8N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H3,10,11)/p+1/fC9H9N2S/h10-11H2/q+1
InChI_3D	1S/C9H9N2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,10-11H2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(10,11)/F:m/E:m/rA:21nCCCCCCCCCNN+SHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;d5;s8;s9;d9;s7s8;s1;s2;s3;s4;s5;s10;s10;s11;s11;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;4.7858,-.3636,0;4.7857,1.3684,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;4.5359,-.7967,0;5.2858,-.3636,0;5.2857,1.3684,0;4.5357,1.8014,0;
Duplicates	DB04446
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04446.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04446.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04446.sdf